Studying the effects of surface curvature and energetic
heterogeneity
on adsorption on carbon surfaces has aroused great interest. Utilizing
the PC-SAFT-DFT model may be a promising approach for it. However,
efficient algorithms are needed to obtain the two-dimensional (2D)
PC-SAFT-DFT calculation results efficiently. In this work, first,
the Chebyshev pseudospectral collocation method was extended to 2D
PC-SAFT-DFT calculation with complex boundary conditions. In addition,
an efficient approach to calculate the matrices required in the Chebyshev
pseudospectral collocation method has been proposed which significantly
reduces the computation time. Based on the accelerated PC-SAFT-DFT
program, a preliminary study of the effects of the surface curvature
and energetic heterogeneity for pure and mixed gas adsorption was
conducted.